N-[2-(1H-imidazol-2-yl)ethyl]-1-(piperidin-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 680586
• 分子式: C14H21N7O
• 平均质量: 303.36284
• 单一同位素质量: 303.18075833
• SMILES: c1(nnn(c1)CC1CNCCC1)C(=O)NCCc1ncc[nH]1
• Canonical SMILES: O=C(c1nnn(c1)CC1CCCNC1)NCCc1ncc[nH]1
• InChI: InChI=1S/C14H21N7O/c22-14(18-5-3-13-16-6-7-17-13)12-10-21(20-19-12)9-11-2-1-4-15-8-11/h6-7,10-11,15H,1-5,8-9H2,(H,16,17)(H,18,22)
• InChIKey: POGSAVSRCKPCGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-imidazol-2-yl)ethyl]-1-(piperidin-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-[2-(1H-imidazol-2-yl)ethyl]-1-(piperidin-3-ylmethyl)-1,2,3-triazole-4-carboxamide
• 别名: N-[2-(1H-imidazol-2-yl)ethyl]-1-(piperidin-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.718183
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -4.478644
• LogD (pH = 7.4): -3.267053
• Log P: -0.61100125
• 摩尔折射率: 93.3909 cm^3
• 极化性: 31.006939 Å^3
• 极化表面积: 100.52 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -1.35
• LOG S: -1.57
• 极化表面积: 100.52 Å^2
• 可自由旋转的化学键: 6